[2-hydroxy-3-(naphthalen-2-yloxy)propyl](methyl)amine

• ChemBase ID: 30706
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: c12cc(OCC(O)CNC)ccc1cccc2
• Canonical SMILES: CNCC(COc1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C14H17NO2/c1-15-9-13(16)10-17-14-7-6-11-4-2-3-5-12(11)8-14/h2-8,13,15-16H,9-10H2,1H3
• InChIKey: HLHFHHPIYHTRLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy-3-(naphthalen-2-yloxy)propyl](methyl)amine
• IUPAC Traditional name: [2-hydroxy-3-(naphthalen-2-yloxy)propyl](methyl)amine
• Synonyms: 1-Methylamino-3-(naphthalen-2-yloxy)-propan-2-ol

Database IDs

• MDL Number: MFCD06011064
• PubChem SID: 160994013
• PubChem CID: 3159301

CALCULATED PROPERTIES

• Acid pKa: 14.088858
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3615762
• LogD (pH = 7.4): -0.2610898
• Log P: 1.810313
• Molar Refractivity: 67.6583 cm^3
• Polarizability: 28.068369 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false